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[ CAS No. 128632-03-1 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 128632-03-1
Chemical Structure| 128632-03-1
Structure of 128632-03-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 128632-03-1 ]

CAS No. :128632-03-1 MDL No. :MFCD11520713
Formula : C7H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :LCLDNQYXVDKJMX-UHFFFAOYSA-N
M.W : 202.05 Pubchem ID :182933
Synonyms :

Calculated chemistry of [ 128632-03-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.57
TPSA : 22.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.656 mg/ml ; 0.00325 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 3.2 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0777 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 128632-03-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 UN#:3261
Hazard Statements:H302+H312-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 128632-03-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 128632-03-1 ]
  • Downstream synthetic route of [ 128632-03-1 ]

[ 128632-03-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 58584-63-7 ]
  • [ 128632-03-1 ]
YieldReaction ConditionsOperation in experiment
44.1% With phosphorus tribromide In chloroform at 0 - 20℃; for 1 h; (6-Methoxypyridin-3-yl)methanol (250 mg, 1.797 mmol, commercially available from, forexample, Fluorochem) was dissolved in chloroform (20 mL) in a 50 mL round-bottomed flask, opento the atmosphere and phosphorus tribromide (0.188 mL, 1.989 mmol) was added slowly at 0 °C. The reaction mixture was stirred at rt for 1 h. The aqueous layer was extracted with DCM (3 x 30 mL) and the organic layers were combined, washed with brine (30 mL), passed through a hydrophobic frit and evaporated under vacuum. The resulting oil was loaded in DCM and purified byBiotage Isolera SNAP 25 g silica chromatography using a gradient of O-4Opercent cyclohexane/ethyl acetate. The product containing fractions were combined to give the title compound (160 mg, 0.792 mmol, 44.lpercent yield) as a colourless oil.LCMS (2 mm Formic):Rt = 0.93 mi [MH] = 202.
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2007, vol. 50, # 5-6, p. 613 - 615
[2] Patent: WO2017/37116, 2017, A1, . Location in patent: Page/Page column 76
  • 2
  • [ 26218-80-4 ]
  • [ 128632-03-1 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2007, vol. 50, # 5-6, p. 613 - 615
[2] Patent: US2004/121316, 2004, A1,
  • 3
  • [ 5326-23-8 ]
  • [ 128632-03-1 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2007, vol. 50, # 5-6, p. 613 - 615
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